5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione

C18H19N3O2S — CID 4058644

IUPAC5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(OCc2nn(CO)c(=S)n2-c2ccccc2)cc1C
InChIInChI=1S/C18H19N3O2S/c1-13-8-9-16(10-14(13)2)23-11-17-19-20(12-22)18(24)21(17)15-6-4-3-5-7-15/h3-10,22H,11-12H2,1-2H3
InChIKeyVVXSICCCDCDKSN-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.55
Rot. Bonds5

About 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione

5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 4058644) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID4058644
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1ccc(OCc2nn(CO)c(=S)n2-c2ccccc2)cc1C
InChIInChI=1S/C18H19N3O2S/c1-13-8-9-16(10-14(13)2)23-11-17-19-20(12-22)18(24)21(17)15-6-4-3-5-7-15/h3-10,22H,11-12H2,1-2H3
InChIKeyVVXSICCCDCDKSN-UHFFFAOYSA-N
XLogP3.55
TPSA52.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione (CID 4058644) is 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione is Cc1ccc(OCc2nn(CO)c(=S)n2-c2ccccc2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is VVXSICCCDCDKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-8-9-16(10-14(13)2)23-11-17-19-20(12-22)18(24)21(17)15-6-4-3-5-7-15/h3-10,22H,11-12H2,1-2H3.
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione?
5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 341.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenoxy)methyl]-2-(hydroxymethyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 4058644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).